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FDA-ZINC03831178

 MMsINC code: MMs01727099
Type: Ionized
Formula: C21H26NO3+
SMILES:   O1C2C34CC[NH+](C(Cc5c3c1c(O)cc5)C4(O)CCC2=C)CC1CC1
InChI:   InChI=1/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/p+1/t16-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.443 g/mol  logS: -2.5788  SlogP: 1.09537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186997  Sterimol/B1: 3.51469  Sterimol/B2: 3.53911  Sterimol/B3: 4.7054
  Sterimol/B4: 7.08996  Sterimol/L: 14.8244 
 
 Surface and Volume Properties
  Accessible surface: 545.184  Positive charged surface: 386.551  Negative charged surface: 158.633  Volume: 333.375
  Hydrophobic surface: 394.395  Hydrophilic surface: 150.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01727098
FDA-ZINC03831178